CID 3009904

N-acetyldihydrostreptomycin

Structural Information

Molecular Formula
C22H41N7O13
SMILES
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC(=O)C)(CO)O
InChI
InChI=1S/C22H41N7O13/c1-5-22(38,4-31)17(42-18-10(27-6(2)32)14(36)11(33)7(3-30)40-18)19(39-5)41-16-9(29-21(25)26)12(34)8(28-20(23)24)13(35)15(16)37/h5,7-19,30-31,33-38H,3-4H2,1-2H3,(H,27,32)(H4,23,24,28)(H4,25,26,29)/t5-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17-,18-,19-,22+/m0/s1
InChIKey
YKWNFOQDIVOUIE-BWNFDNIBSA-N
Compound name
N-[(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.27625 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.28353 236.3
[M+Na]+ 634.26547 234.2
[M-H]- 610.26897 232.2
[M+NH4]+ 629.31007 236.6
[M+K]+ 650.23941 243.5
[M+H-H2O]+ 594.27351 225.2
[M+HCOO]- 656.27445 238.0
[M+CH3COO]- 670.29010 241.8
[M+Na-2H]- 632.25092 270.5
[M]+ 611.27570 246.8
[M]- 611.27680 246.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.